ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate

C21H29NO4 — CID 125180442

IUPACethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC[C@H](N(Cc3ccccc3)C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C21H29NO4/c1-5-25-19(23)18-15-11-12-16(17(15)18)22(20(24)26-21(2,3)4)13-14-9-7-6-8-10-14/h6-10,15-18H,5,11-13H2,1-4H3/t15-,16+,17-,18+/m1/s1
InChIKeyOXKUCYZNFQQTLQ-XDNAFOTISA-N
MW359.47 g/mol
LogP4.01
Rot. Bonds5

About ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate

ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 125180442) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
PubChem CID125180442
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nameethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC[C@H](N(Cc3ccccc3)C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C21H29NO4/c1-5-25-19(23)18-15-11-12-16(17(15)18)22(20(24)26-21(2,3)4)13-14-9-7-6-8-10-14/h6-10,15-18H,5,11-13H2,1-4H3/t15-,16+,17-,18+/m1/s1
InChIKeyOXKUCYZNFQQTLQ-XDNAFOTISA-N
XLogP4.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

ethyl (1S,2S,5R,6S)-2-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
CID 125180417
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate
CID 90406341
tert-butyl N-benzyl-N-[(3S,4S)-4-methoxypiperidin-3-yl]carbamate
CID 67080607
ethyl 4-[benzyl(cyclopropyl)amino]-4-oxobutanoate
CID 60725115
tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate
CID 167445473
ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate
CID 72650371
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 153383657
tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate
CID 59663104

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate (CID 125180442) is ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2CC[C@H](N(Cc3ccccc3)C(=O)OC(C)(C)C)[C@@H]21.
What is the InChIKey of ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is OXKUCYZNFQQTLQ-XDNAFOTISA-N. The full InChI is InChI=1S/C21H29NO4/c1-5-25-19(23)18-15-11-12-16(17(15)18)22(20(24)26-21(2,3)4)13-14-9-7-6-8-10-14/h6-10,15-18H,5,11-13H2,1-4H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,5R,6S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 125180442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).