1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid

C21H30N4O2 — CID 66776429

IUPAC1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid
SMILESCc1cccc2cc(C(C)N(C(=O)O)C(C)(C)C)c(N3CC[C@H](N)C3)nc12
InChIInChI=1S/C21H30N4O2/c1-13-7-6-8-15-11-17(14(2)25(20(26)27)21(3,4)5)19(23-18(13)15)24-10-9-16(22)12-24/h6-8,11,14,16H,9-10,12,22H2,1-5H3,(H,26,27)/t14?,16-/m0/s1
InChIKeyBNISBIXDLNWYDO-WMCAAGNKSA-N
MW370.50 g/mol
LogP3.92
Rot. Bonds3

About 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid

1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid (PubChem CID 66776429) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid
PubChem CID66776429
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid
SMILESCc1cccc2cc(C(C)N(C(=O)O)C(C)(C)C)c(N3CC[C@H](N)C3)nc12
InChIInChI=1S/C21H30N4O2/c1-13-7-6-8-15-11-17(14(2)25(20(26)27)21(3,4)5)19(23-18(13)15)24-10-9-16(22)12-24/h6-8,11,14,16H,9-10,12,22H2,1-5H3,(H,26,27)/t14?,16-/m0/s1
InChIKeyBNISBIXDLNWYDO-WMCAAGNKSA-N
XLogP3.92
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid?
The IUPAC name of 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid (CID 66776429) is 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid?
The canonical SMILES for 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid is Cc1cccc2cc(C(C)N(C(=O)O)C(C)(C)C)c(N3CC[C@H](N)C3)nc12.
What is the InChIKey of 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid?
The InChIKey is BNISBIXDLNWYDO-WMCAAGNKSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-13-7-6-8-15-11-17(14(2)25(20(26)27)21(3,4)5)19(23-18(13)15)24-10-9-16(22)12-24/h6-8,11,14,16H,9-10,12,22H2,1-5H3,(H,26,27)/t14?,16-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid?
1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid has a molecular weight of 370.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-aminopyrrolidin-1-yl]-8-methylquinolin-3-yl]ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 66776429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).