tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate

C17H34N2O3 — CID 107244773

IUPACtert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate
SMILESCCCCC(CC)NC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C17H34N2O3/c1-7-9-10-13(8-2)18-14-11-19(12-15(14)21-6)16(20)22-17(3,4)5/h13-15,18H,7-12H2,1-6H3/t13?,14?,15-/m0/s1
InChIKeyJPOQEGBAJYAYIX-NRXISQOPSA-N
MW314.47 g/mol
LogP3.18
Rot. Bonds7

About tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 107244773) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate
PubChem CID107244773
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Nametert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate
SMILESCCCCC(CC)NC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C17H34N2O3/c1-7-9-10-13(8-2)18-14-11-19(12-15(14)21-6)16(20)22-17(3,4)5/h13-15,18H,7-12H2,1-6H3/t13?,14?,15-/m0/s1
InChIKeyJPOQEGBAJYAYIX-NRXISQOPSA-N
XLogP3.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.18
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 (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate
CID 103923837
tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 175392022
tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 167357067
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 N-[2-(heptan-3-ylamino)cyclopropyl]carbamate
CID 107237772
tert-butyl (4S)-3-(cyclopentylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103845392

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate (CID 107244773) is tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate is CCCCC(CC)NC1CN(C(=O)OC(C)(C)C)C[C@@H]1OC.
What is the InChIKey of tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is JPOQEGBAJYAYIX-NRXISQOPSA-N. The full InChI is InChI=1S/C17H34N2O3/c1-7-9-10-13(8-2)18-14-11-19(12-15(14)21-6)16(20)22-17(3,4)5/h13-15,18H,7-12H2,1-6H3/t13?,14?,15-/m0/s1.
What are the key properties of tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 314.47 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 107244773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).