tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate

C18H34N2O3 — CID 107244862

IUPACtert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC1CCC(C)(C)CC1
InChIInChI=1S/C18H34N2O3/c1-17(2,3)23-16(21)20-11-14(15(12-20)22-6)19-13-7-9-18(4,5)10-8-13/h13-15,19H,7-12H2,1-6H3/t14?,15-/m0/s1
InChIKeyZUQUAJPQIKQNCZ-LOACHALJSA-N
MW326.48 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 107244862) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID107244862
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nametert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC1CCC(C)(C)CC1
InChIInChI=1S/C18H34N2O3/c1-17(2,3)23-16(21)20-11-14(15(12-20)22-6)19-13-7-9-18(4,5)10-8-13/h13-15,19H,7-12H2,1-6H3/t14?,15-/m0/s1
InChIKeyZUQUAJPQIKQNCZ-LOACHALJSA-N
XLogP3.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4S)-3-(cyclopentylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103845392
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 (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 107244803
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 (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244781
tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 113352246
tert-butyl 3-methoxy-4-(methylamino)piperidine-1-carboxylate
CID 130156406
tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244856
tert-butyl (3R,4R)-3-(cyclohexylamino)-4-hydroxypyrrolidine-1-carboxylate
CID 53269647
tert-butyl (3S)-3-methoxy-4-(pentan-2-ylamino)pyrrolidine-1-carboxylate
CID 103904510

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate (CID 107244862) is tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC1CCC(C)(C)CC1.
What is the InChIKey of tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is ZUQUAJPQIKQNCZ-LOACHALJSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-17(2,3)23-16(21)20-11-14(15(12-20)22-6)19-13-7-9-18(4,5)10-8-13/h13-15,19H,7-12H2,1-6H3/t14?,15-/m0/s1.
What are the key properties of tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 107244862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).