[(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid

C16H18ClN3O3 — CID 66776722

IUPAC[(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1cc2cccc(Cl)c2nc1N1CC[C@@H](O)C1
InChIInChI=1S/C16H18ClN3O3/c1-9(18-16(22)23)12-7-10-3-2-4-13(17)14(10)19-15(12)20-6-5-11(21)8-20/h2-4,7,9,11,18,21H,5-6,8H2,1H3,(H,22,23)/t9-,11+/m0/s1
InChIKeyCMKUPNZMTXALLT-GXSJLCMTSA-N
MW335.79 g/mol
LogP2.79
Rot. Bonds3

About [(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid

[(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid (PubChem CID 66776722) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is [(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid
PubChem CID66776722
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name[(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1cc2cccc(Cl)c2nc1N1CC[C@@H](O)C1
InChIInChI=1S/C16H18ClN3O3/c1-9(18-16(22)23)12-7-10-3-2-4-13(17)14(10)19-15(12)20-6-5-11(21)8-20/h2-4,7,9,11,18,21H,5-6,8H2,1H3,(H,22,23)/t9-,11+/m0/s1
InChIKeyCMKUPNZMTXALLT-GXSJLCMTSA-N
XLogP2.79
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid?
The IUPAC name of [(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid (CID 66776722) is [(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid is C[C@H](NC(=O)O)c1cc2cccc(Cl)c2nc1N1CC[C@@H](O)C1.
What is the InChIKey of [(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid?
The InChIKey is CMKUPNZMTXALLT-GXSJLCMTSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-9(18-16(22)23)12-7-10-3-2-4-13(17)14(10)19-15(12)20-6-5-11(21)8-20/h2-4,7,9,11,18,21H,5-6,8H2,1H3,(H,22,23)/t9-,11+/m0/s1.
What are the key properties of [(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid?
[(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid has a molecular weight of 335.79 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[8-chloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-3-yl]ethyl]carbamic acid is sourced from PubChem (CID 66776722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).