2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid

C27H43ClN4O4 — CID 69266367

About 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid

2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid (PubChem CID 69266367) has the molecular formula C27H43ClN4O4 and a molecular weight of 523.12 g/mol. Its IUPAC name is 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid
• PubChem CID: 69266367
• Molecular Formula: C27H43ClN4O4
• Molecular Weight: 523.12 g/mol
• Exact Mass: 522.30
• IUPAC Name: 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid
• SMILES: CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCN(C)C(=O)O)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C27H43ClN4O4/c1-29-18-24(16-20-8-4-3-5-9-20)30-26(33)32-13-7-11-22(19-32)25(21-10-6-12-23(28)17-21)36-15-14-31(2)27(34)35/h6,10,12,17,20,22,24-25,29H,3-5,7-9,11,13-16,18-19H2,1-2H3,(H,30,33)(H,34,35)/t22-,24+,25+/m1/s1
• InChIKey: PWBMYOXMKKATPN-VJTSUQJLSA-N
• XLogP: 4.99
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.12
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid?

The IUPAC name of 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid (CID 69266367) is 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid.

What is the SMILES notation for 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid?

The canonical SMILES for 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCN(C)C(=O)O)c2cccc(Cl)c2)C1.

What is the InChIKey of 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid?

The InChIKey is PWBMYOXMKKATPN-VJTSUQJLSA-N. The full InChI is InChI=1S/C27H43ClN4O4/c1-29-18-24(16-20-8-4-3-5-9-20)30-26(33)32-13-7-11-22(19-32)25(21-10-6-12-23(28)17-21)36-15-14-31(2)27(34)35/h6,10,12,17,20,22,24-25,29H,3-5,7-9,11,13-16,18-19H2,1-2H3,(H,30,33)(H,34,35)/t22-,24+,25+/m1/s1.

What are the key properties of 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid?

2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid has a molecular weight of 523.12 g/mol, XLogP of 4.99, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid is sourced from PubChem (CID 69266367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).