tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

C21H29N3O5 — CID 124882776

IUPACtert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCOC(=O)Nc1cccc(C(=O)N2CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)c1
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-20(27)24-11-15-8-9-23(12-16(15)13-24)18(25)14-6-5-7-17(10-14)22-19(26)28-4/h5-7,10,15-16H,8-9,11-13H2,1-4H3,(H,22,26)/t15-,16-/m1/s1
InChIKeyKWXLJGRHIUTBJW-HZPDHXFCSA-N
MW403.48 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 124882776) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID124882776
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nametert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCOC(=O)Nc1cccc(C(=O)N2CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)c1
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-20(27)24-11-15-8-9-23(12-16(15)13-24)18(25)14-6-5-7-17(10-14)22-19(26)28-4/h5-7,10,15-16H,8-9,11-13H2,1-4H3,(H,22,26)/t15-,16-/m1/s1
InChIKeyKWXLJGRHIUTBJW-HZPDHXFCSA-N
XLogP3.19
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Related Compounds

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tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate
CID 60559054
methyl N-[3-(3-methoxypiperidine-1-carbonyl)phenyl]carbamate
CID 75369442
ethyl N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
CID 9225746
tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 60552319
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
tert-butyl N-[3-(2-phenylmorpholine-4-carbonyl)phenyl]carbamate
CID 134039996
tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
CID 166845071
tert-butyl N-[3-[4-(2-methylpropyl)piperazine-1-carbonyl]phenyl]carbamate
CID 134061268
tert-butyl N-[2-[[1-(3-acetamidobenzoyl)piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916455
tert-butyl N-[3-(2-methylpiperidine-1-carbonyl)phenyl]carbamate
CID 24537551

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 124882776) is tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is COC(=O)Nc1cccc(C(=O)N2CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)c1.
What is the InChIKey of tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is KWXLJGRHIUTBJW-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-21(2,3)29-20(27)24-11-15-8-9-23(12-16(15)13-24)18(25)14-6-5-7-17(10-14)22-19(26)28-4/h5-7,10,15-16H,8-9,11-13H2,1-4H3,(H,22,26)/t15-,16-/m1/s1.
What are the key properties of tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 124882776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).