tert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate

C28H40N2O5 — CID 142820020

IUPACtert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC23CC2CCC[C@@H]3N1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H40N2O5/c1-26(2,3)22(29-25(33)34-17-18-11-8-7-9-12-18)23(31)30-20(24(32)35-27(4,5)6)16-28-15-19(28)13-10-14-21(28)30/h7-9,11-12,19-22H,10,13-17H2,1-6H3,(H,29,33)/t19?,20-,21-,22+,28?/m0/s1
InChIKeyJNXUNVSZXROMAV-ITQLFHJZSA-N
MW484.64 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate

tert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate (PubChem CID 142820020) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is tert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate
PubChem CID142820020
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Nametert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC23CC2CCC[C@@H]3N1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H40N2O5/c1-26(2,3)22(29-25(33)34-17-18-11-8-7-9-12-18)23(31)30-20(24(32)35-27(4,5)6)16-28-15-19(28)13-10-14-21(28)30/h7-9,11-12,19-22H,10,13-17H2,1-6H3,(H,29,33)/t19?,20-,21-,22+,28?/m0/s1
InChIKeyJNXUNVSZXROMAV-ITQLFHJZSA-N
XLogP4.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59428213
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 70157320
tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495
benzyl (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
CID 171526040
tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
CID 70519619
methyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 168917474
benzyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59677764
tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate
CID 18600514
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate
CID 59947197

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate?
The IUPAC name of tert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate (CID 142820020) is tert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate.
What is the SMILES notation for tert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate?
The canonical SMILES for tert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC23CC2CCC[C@@H]3N1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate?
The InChIKey is JNXUNVSZXROMAV-ITQLFHJZSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-26(2,3)22(29-25(33)34-17-18-11-8-7-9-12-18)23(31)30-20(24(32)35-27(4,5)6)16-28-15-19(28)13-10-14-21(28)30/h7-9,11-12,19-22H,10,13-17H2,1-6H3,(H,29,33)/t19?,20-,21-,22+,28?/m0/s1.
What are the key properties of tert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate?
tert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate has a molecular weight of 484.64 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate is sourced from PubChem (CID 142820020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).