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

C17H32N2O3S — CID 107244803

IUPACtert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC1CSCCC1(C)C
InChIInChI=1S/C17H32N2O3S/c1-16(2,3)22-15(20)19-9-12(13(10-19)21-6)18-14-11-23-8-7-17(14,4)5/h12-14,18H,7-11H2,1-6H3/t12?,13-,14?/m0/s1
InChIKeyLCWGZXJZPNJMQT-MOKVOYLWSA-N
MW344.52 g/mol
LogP2.74
Rot. Bonds3

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

tert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 107244803) has the molecular formula C17H32N2O3S and a molecular weight of 344.52 g/mol. Its IUPAC name is tert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID107244803
Molecular FormulaC17H32N2O3S
Molecular Weight344.52 g/mol
Exact Mass344.21
IUPAC Nametert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC1CSCCC1(C)C
InChIInChI=1S/C17H32N2O3S/c1-16(2,3)22-15(20)19-9-12(13(10-19)21-6)18-14-11-23-8-7-17(14,4)5/h12-14,18H,7-11H2,1-6H3/t12?,13-,14?/m0/s1
InChIKeyLCWGZXJZPNJMQT-MOKVOYLWSA-N
XLogP2.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4S)-3-[(4,4-dimethylcyclohexyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 107244862
tert-butyl (4S)-3-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 113352246
tert-butyl N-[2-[(4,4-dimethylthian-3-yl)amino]cyclopropyl]carbamate
CID 107237709
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
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 (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-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244856
tert-butyl (4S)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244781
tert-butyl (3S)-3-methoxy-4-(pentan-2-ylamino)pyrrolidine-1-carboxylate
CID 103904510
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-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate (CID 107244803) is tert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC1NC1CSCCC1(C)C.
What is the InChIKey of tert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is LCWGZXJZPNJMQT-MOKVOYLWSA-N. The full InChI is InChI=1S/C17H32N2O3S/c1-16(2,3)22-15(20)19-9-12(13(10-19)21-6)18-14-11-23-8-7-17(14,4)5/h12-14,18H,7-11H2,1-6H3/t12?,13-,14?/m0/s1.
What are the key properties of tert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4S)-3-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 344.52 g/mol, XLogP of 2.74, 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-[(4,4-dimethylthian-3-yl)amino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 107244803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).