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

C16H31N3O3 — CID 107244847

IUPACtert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC1CCC(N)CC1
InChIInChI=1S/C16H31N3O3/c1-16(2,3)22-15(20)19-9-13(14(10-19)21-4)18-12-7-5-11(17)6-8-12/h11-14,18H,5-10,17H2,1-4H3/t11?,12?,13?,14-/m0/s1
InChIKeyDIDNCQADTMHWOF-XOZUOACSSA-N
MW313.44 g/mol
LogP1.48
Rot. Bonds3

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

tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 107244847) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID107244847
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC1CCC(N)CC1
InChIInChI=1S/C16H31N3O3/c1-16(2,3)22-15(20)19-9-13(14(10-19)21-4)18-12-7-5-11(17)6-8-12/h11-14,18H,5-10,17H2,1-4H3/t11?,12?,13?,14-/m0/s1
InChIKeyDIDNCQADTMHWOF-XOZUOACSSA-N
XLogP1.48
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4S)-3-(cyclopentylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103845392
tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 107244862
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
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 3-(cyclobutylamino)azetidine-1-carboxylate
CID 53484509
tert-butyl 3-methoxy-4-(methylamino)piperidine-1-carboxylate
CID 130156406
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
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 (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate
CID 167357023

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate (CID 107244847) is tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC1CCC(N)CC1.
What is the InChIKey of tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is DIDNCQADTMHWOF-XOZUOACSSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-16(2,3)22-15(20)19-9-13(14(10-19)21-4)18-12-7-5-11(17)6-8-12/h11-14,18H,5-10,17H2,1-4H3/t11?,12?,13?,14-/m0/s1.
What are the key properties of tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-[(4-aminocyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 107244847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).