tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate

C20H35N3O5 — CID 123235663

IUPACtert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate
SMILESC=CCCCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC(O)CC1C(N)=O
InChIInChI=1S/C20H35N3O5/c1-6-7-8-9-10-13(2)16(22-19(27)28-20(3,4)5)18(26)23-12-14(24)11-15(23)17(21)25/h6,13-16,24H,1,7-12H2,2-5H3,(H2,21,25)(H,22,27)
InChIKeyMDVGNHNSEUFYNU-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.71
Rot. Bonds9

About tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate

tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate (PubChem CID 123235663) has the molecular formula C20H35N3O5 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate
PubChem CID123235663
Molecular FormulaC20H35N3O5
Molecular Weight397.52 g/mol
Exact Mass397.26
IUPAC Nametert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate
SMILESC=CCCCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC(O)CC1C(N)=O
InChIInChI=1S/C20H35N3O5/c1-6-7-8-9-10-13(2)16(22-19(27)28-20(3,4)5)18(26)23-12-14(24)11-15(23)17(21)25/h6,13-16,24H,1,7-12H2,2-5H3,(H2,21,25)(H,22,27)
InChIKeyMDVGNHNSEUFYNU-UHFFFAOYSA-N
XLogP1.71
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(2S,3R)-3,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 89287752
methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 123895940
4-hydroxy-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-prop-2-enoxyhexanoyl]pyrrolidine-2-carboxylic acid
CID 123370794
methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate
CID 143056199
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
CID 23435303
CID 23435303
methyl (4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 69048853
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
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10839970
ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
CID 123149564

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate (CID 123235663) is tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate is C=CCCCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC(O)CC1C(N)=O.
What is the InChIKey of tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate?
The InChIKey is MDVGNHNSEUFYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O5/c1-6-7-8-9-10-13(2)16(22-19(27)28-20(3,4)5)18(26)23-12-14(24)11-15(23)17(21)25/h6,13-16,24H,1,7-12H2,2-5H3,(H2,21,25)(H,22,27).
What are the key properties of tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate?
tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate has a molecular weight of 397.52 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate is sourced from PubChem (CID 123235663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).