tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate

C25H47N3O5Si — CID 70299639

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(N)=O
InChIInChI=1S/C25H47N3O5Si/c1-10-11-12-13-14-15-19(27-23(31)32-24(2,3)4)22(30)28-17-18(16-20(28)21(26)29)33-34(8,9)25(5,6)7/h10,18-20H,1,11-17H2,2-9H3,(H2,26,29)(H,27,31)/t18-,19+,20+/m1/s1
InChIKeyBUSRWWXTHJZGRW-AABGKKOBSA-N
MW497.75 g/mol
LogP4.49
Rot. Bonds11

About tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate (PubChem CID 70299639) has the molecular formula C25H47N3O5Si and a molecular weight of 497.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
PubChem CID70299639
Molecular FormulaC25H47N3O5Si
Molecular Weight497.75 g/mol
Exact Mass497.33
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(N)=O
InChIInChI=1S/C25H47N3O5Si/c1-10-11-12-13-14-15-19(27-23(31)32-24(2,3)4)22(30)28-17-18(16-20(28)21(26)29)33-34(8,9)25(5,6)7/h10,18-20H,1,11-17H2,2-9H3,(H2,26,29)(H,27,31)/t18-,19+,20+/m1/s1
InChIKeyBUSRWWXTHJZGRW-AABGKKOBSA-N
XLogP4.49
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.75
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate
CID 143056199
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate
CID 77439054
methyl 2-ethenyl-1-[2-[4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 158882993
trans-(1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 68633099
tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate
CID 123235663
tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen
CID 143750390
4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175150377
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 59148043
ethyl (1S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 149076841
methyl 6,6-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76581487
(2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid
CID 146443177
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 87092484

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate (CID 70299639) is tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate?
The InChIKey is BUSRWWXTHJZGRW-AABGKKOBSA-N. The full InChI is InChI=1S/C25H47N3O5Si/c1-10-11-12-13-14-15-19(27-23(31)32-24(2,3)4)22(30)28-17-18(16-20(28)21(26)29)33-34(8,9)25(5,6)7/h10,18-20H,1,11-17H2,2-9H3,(H2,26,29)(H,27,31)/t18-,19+,20+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 497.75 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 70299639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).