[(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate

C20H23ClN4O3 — CID 59101512

IUPAC[(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate
SMILESCC(C)N1CC[C@@H](OC(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)C1
InChIInChI=1S/C20H23ClN4O3/c1-13(2)25-10-9-15(12-25)28-20(27)23-17-6-4-3-5-16(17)19(26)24-18-8-7-14(21)11-22-18/h3-8,11,13,15H,9-10,12H2,1-2H3,(H,23,27)(H,22,24,26)/t15-/m1/s1
InChIKeyZJOUCRXTVLKNOQ-OAHLLOKOSA-N
MW402.88 g/mol
LogP4.02
Rot. Bonds5

About [(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate

[(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate (PubChem CID 59101512) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is [(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate
PubChem CID59101512
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name[(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate
SMILESCC(C)N1CC[C@@H](OC(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)C1
InChIInChI=1S/C20H23ClN4O3/c1-13(2)25-10-9-15(12-25)28-20(27)23-17-6-4-3-5-16(17)19(26)24-18-8-7-14(21)11-22-18/h3-8,11,13,15H,9-10,12H2,1-2H3,(H,23,27)(H,22,24,26)/t15-/m1/s1
InChIKeyZJOUCRXTVLKNOQ-OAHLLOKOSA-N
XLogP4.02
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate?
The IUPAC name of [(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate (CID 59101512) is [(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate.
What is the SMILES notation for [(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate?
The canonical SMILES for [(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate is CC(C)N1CC[C@@H](OC(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)C1.
What is the InChIKey of [(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate?
The InChIKey is ZJOUCRXTVLKNOQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-13(2)25-10-9-15(12-25)28-20(27)23-17-6-4-3-5-16(17)19(26)24-18-8-7-14(21)11-22-18/h3-8,11,13,15H,9-10,12H2,1-2H3,(H,23,27)(H,22,24,26)/t15-/m1/s1.
What are the key properties of [(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate?
[(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate has a molecular weight of 402.88 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 59101512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).