tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate

C21H30N2O4 — CID 70371401

IUPACtert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H30N2O4/c1-21(2,3)27-20(25)23-10-9-16-11-18(12-17(16)13-23)22-19(24)26-14-15-7-5-4-6-8-15/h4-8,16-18H,9-14H2,1-3H3,(H,22,24)/t16-,17-,18+/m0/s1
InChIKeyWOQVZYMECBHMIL-OKZBNKHCSA-N
MW374.48 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate

tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate (PubChem CID 70371401) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
PubChem CID70371401
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nametert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H30N2O4/c1-21(2,3)27-20(25)23-10-9-16-11-18(12-17(16)13-23)22-19(24)26-14-15-7-5-4-6-8-15/h4-8,16-18H,9-14H2,1-3H3,(H,22,24)/t16-,17-,18+/m0/s1
InChIKeyWOQVZYMECBHMIL-OKZBNKHCSA-N
XLogP3.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196
benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 177098320
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
CID 170765411
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate
CID 140672940
2-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-2-yl]acetic acid
CID 161203403

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate (CID 70371401) is tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C[C@H]2C1.
What is the InChIKey of tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate?
The InChIKey is WOQVZYMECBHMIL-OKZBNKHCSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-21(2,3)27-20(25)23-10-9-16-11-18(12-17(16)13-23)22-19(24)26-14-15-7-5-4-6-8-15/h4-8,16-18H,9-14H2,1-3H3,(H,22,24)/t16-,17-,18+/m0/s1.
What are the key properties of tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate?
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate is sourced from PubChem (CID 70371401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).