tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate

C17H31N3O3 — CID 107244781

IUPACtert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC1CCN2CCCC12
InChIInChI=1S/C17H31N3O3/c1-17(2,3)23-16(21)20-10-13(15(11-20)22-4)18-12-7-9-19-8-5-6-14(12)19/h12-15,18H,5-11H2,1-4H3/t12?,13?,14?,15-/m0/s1
InChIKeyPTWLVJKMFPNUGB-BOADVZGGSA-N
MW325.45 g/mol
LogP1.45
Rot. Bonds3

About tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 107244781) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate
PubChem CID107244781
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nametert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC1CCN2CCCC12
InChIInChI=1S/C17H31N3O3/c1-17(2,3)23-16(21)20-10-13(15(11-20)22-4)18-12-7-9-19-8-5-6-14(12)19/h12-15,18H,5-11H2,1-4H3/t12?,13?,14?,15-/m0/s1
InChIKeyPTWLVJKMFPNUGB-BOADVZGGSA-N
XLogP1.45
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4S)-3-(cyclopentylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103845392
tert-butyl 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)pyrrolidine-1-carboxylate
CID 103820870
tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 107244847
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl 3-methoxy-4-(methylamino)piperidine-1-carboxylate
CID 130156406
tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 107244862
N-(2-methoxycyclohexyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43792646
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (4S)-3-(1-cyclopropylethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103904518
tert-butyl N-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11514113
tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244773
tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 107244852

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate (CID 107244781) is tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC1CCN2CCCC12.
What is the InChIKey of tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is PTWLVJKMFPNUGB-BOADVZGGSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-17(2,3)23-16(21)20-10-13(15(11-20)22-4)18-12-7-9-19-8-5-6-14(12)19/h12-15,18H,5-11H2,1-4H3/t12?,13?,14?,15-/m0/s1.
What are the key properties of tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 107244781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).