(1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide

C22H40BN3O6 — CID 131734235

IUPAC(1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
SMILESCC(=O)N[C@@]1(C(=O)NC(C)(C)C)C[C@@H](C[N+](=O)[O-])C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H40BN3O6/c1-15(27)24-22(18(28)25-19(2,3)4)13-16(14-26(29)30)12-17(22)10-9-11-23-31-20(5,6)21(7,8)32-23/h16-17H,9-14H2,1-8H3,(H,24,27)(H,25,28)/t16-,17-,22-/m0/s1
InChIKeyVCZFXHJGPVFAGA-HOIFWPIMSA-N
MW453.39 g/mol
LogP2.95
Rot. Bonds8

About (1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide

(1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (PubChem CID 131734235) has the molecular formula C22H40BN3O6 and a molecular weight of 453.39 g/mol. Its IUPAC name is (1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
PubChem CID131734235
Molecular FormulaC22H40BN3O6
Molecular Weight453.39 g/mol
Exact Mass453.30
IUPAC Name(1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
SMILESCC(=O)N[C@@]1(C(=O)NC(C)(C)C)C[C@@H](C[N+](=O)[O-])C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H40BN3O6/c1-15(27)24-22(18(28)25-19(2,3)4)13-16(14-26(29)30)12-17(22)10-9-11-23-31-20(5,6)21(7,8)32-23/h16-17H,9-14H2,1-8H3,(H,24,27)(H,25,28)/t16-,17-,22-/m0/s1
InChIKeyVCZFXHJGPVFAGA-HOIFWPIMSA-N
XLogP2.95
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The IUPAC name of (1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (CID 131734235) is (1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide is CC(=O)N[C@@]1(C(=O)NC(C)(C)C)C[C@@H](C[N+](=O)[O-])C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The InChIKey is VCZFXHJGPVFAGA-HOIFWPIMSA-N. The full InChI is InChI=1S/C22H40BN3O6/c1-15(27)24-22(18(28)25-19(2,3)4)13-16(14-26(29)30)12-17(22)10-9-11-23-31-20(5,6)21(7,8)32-23/h16-17H,9-14H2,1-8H3,(H,24,27)(H,25,28)/t16-,17-,22-/m0/s1.
What are the key properties of (1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
(1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide has a molecular weight of 453.39 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1-acetamido-N-tert-butyl-4-(nitromethyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 131734235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).