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

C21H41BN2O3 — CID 157163085

IUPAC(1R,2S,4S)-4-(aminomethyl)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@]1(C)C[C@@H](CN)C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H41BN2O3/c1-18(2,3)24-17(25)21(8)13-15(14-23)12-16(21)10-9-11-22-26-19(4,5)20(6,7)27-22/h15-16H,9-14,23H2,1-8H3,(H,24,25)/t15-,16-,21+/m0/s1
InChIKeyAMPCRAUCIDCOJC-CKJXQJPGSA-N
MW380.38 g/mol
LogP3.76
Rot. Bonds6

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

(1R,2S,4S)-4-(aminomethyl)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (PubChem CID 157163085) has the molecular formula C21H41BN2O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is (1R,2S,4S)-4-(aminomethyl)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-4-(aminomethyl)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
PubChem CID157163085
Molecular FormulaC21H41BN2O3
Molecular Weight380.38 g/mol
Exact Mass380.32
IUPAC Name(1R,2S,4S)-4-(aminomethyl)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@]1(C)C[C@@H](CN)C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H41BN2O3/c1-18(2,3)24-17(25)21(8)13-15(14-23)12-16(21)10-9-11-22-26-19(4,5)20(6,7)27-22/h15-16H,9-14,23H2,1-8H3,(H,24,25)/t15-,16-,21+/m0/s1
InChIKeyAMPCRAUCIDCOJC-CKJXQJPGSA-N
XLogP3.76
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-4-(aminomethyl)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The IUPAC name of (1R,2S,4S)-4-(aminomethyl)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (CID 157163085) is (1R,2S,4S)-4-(aminomethyl)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2S,4S)-4-(aminomethyl)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1R,2S,4S)-4-(aminomethyl)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide is CC(C)(C)NC(=O)[C@]1(C)C[C@@H](CN)C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (1R,2S,4S)-4-(aminomethyl)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The InChIKey is AMPCRAUCIDCOJC-CKJXQJPGSA-N. The full InChI is InChI=1S/C21H41BN2O3/c1-18(2,3)24-17(25)21(8)13-15(14-23)12-16(21)10-9-11-22-26-19(4,5)20(6,7)27-22/h15-16H,9-14,23H2,1-8H3,(H,24,25)/t15-,16-,21+/m0/s1.
What are the key properties of (1R,2S,4S)-4-(aminomethyl)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
(1R,2S,4S)-4-(aminomethyl)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-4-(aminomethyl)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 157163085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).