tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate

C21H29ClF2N2O4 — CID 170579961

About tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 170579961) has the molecular formula C21H29ClF2N2O4 and a molecular weight of 446.92 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 170579961
• Molecular Formula: C21H29ClF2N2O4
• Molecular Weight: 446.92 g/mol
• Exact Mass: 446.18
• IUPAC Name: tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
• SMILES: C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](c1c(F)ccc(Cl)c1F)C1CCCC1
• InChI: InChI=1S/C21H29ClF2N2O4/c1-11(27)17(26-20(29)30-21(2,3)4)19(28)25-18(12-7-5-6-8-12)15-14(23)10-9-13(22)16(15)24/h9-12,17-18,27H,5-8H2,1-4H3,(H,25,28)(H,26,29)/t11-,17-,18-/m0/s1
• InChIKey: RBIZKVBBTZOSON-NBHSMZAVSA-N
• XLogP: 4.24
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.92
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate (CID 170579961) is tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate is C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](c1c(F)ccc(Cl)c1F)C1CCCC1.

What is the InChIKey of tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate?

The InChIKey is RBIZKVBBTZOSON-NBHSMZAVSA-N. The full InChI is InChI=1S/C21H29ClF2N2O4/c1-11(27)17(26-20(29)30-21(2,3)4)19(28)25-18(12-7-5-6-8-12)15-14(23)10-9-13(22)16(15)24/h9-12,17-18,27H,5-8H2,1-4H3,(H,25,28)(H,26,29)/t11-,17-,18-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 446.92 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170579961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).