tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate

C16H32N2O3 — CID 103923837

IUPACtert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate
SMILESCCCC(C)CNC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C16H32N2O3/c1-7-8-12(2)9-17-13-10-18(11-14(13)20-6)15(19)21-16(3,4)5/h12-14,17H,7-11H2,1-6H3/t12?,13?,14-/m0/s1
InChIKeyDATMTSMOTZIOKD-RUXDESIVSA-N
MW300.44 g/mol
LogP2.65
Rot. Bonds6

About tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate (PubChem CID 103923837) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate
PubChem CID103923837
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Nametert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate
SMILESCCCC(C)CNC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C16H32N2O3/c1-7-8-12(2)9-17-13-10-18(11-14(13)20-6)15(19)21-16(3,4)5/h12-14,17H,7-11H2,1-6H3/t12?,13?,14-/m0/s1
InChIKeyDATMTSMOTZIOKD-RUXDESIVSA-N
XLogP2.65
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-methoxy-4-(pentan-2-ylamino)pyrrolidine-1-carboxylate
CID 103904510
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244773
tert-butyl (3S)-3-methoxy-4-(4-methoxybutan-2-ylamino)pyrrolidine-1-carboxylate
CID 103843166
tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244856
tert-butyl (4S)-3-(1-cyclopropylethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103904518
tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate
CID 167357023
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 167357067
tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 175392022
tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 107244852
tert-butyl (4S)-3-(cyclopentylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103845392

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate (CID 103923837) is tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate is CCCC(C)CNC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC.
What is the InChIKey of tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate?
The InChIKey is DATMTSMOTZIOKD-RUXDESIVSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-7-8-12(2)9-17-13-10-18(11-14(13)20-6)15(19)21-16(3,4)5/h12-14,17H,7-11H2,1-6H3/t12?,13?,14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate has a molecular weight of 300.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 103923837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).