(2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile

C19H28N2O3 — CID 11290509

IUPAC(2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H](C#N)N(Cc2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C19H28N2O3/c1-18(2,3)21(12-14-9-7-6-8-10-14)15(11-20)17(22)16-13-23-19(4,5)24-16/h6-10,15-17,22H,12-13H2,1-5H3/t15-,16+,17-/m0/s1
InChIKeyZGZVRMOEMRXELV-BBWFWOEESA-N
MW332.44 g/mol
LogP2.69
Rot. Bonds5

About (2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile

(2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile (PubChem CID 11290509) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name(2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile
PubChem CID11290509
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H](C#N)N(Cc2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C19H28N2O3/c1-18(2,3)21(12-14-9-7-6-8-10-14)15(11-20)17(22)16-13-23-19(4,5)24-16/h6-10,15-17,22H,12-13H2,1-5H3/t15-,16+,17-/m0/s1
InChIKeyZGZVRMOEMRXELV-BBWFWOEESA-N
XLogP2.69
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
2-N-Benzyl-2,6-dideoxy-2,6-imino-3,4-O-isopropylidene-D-allononitrile
CID 102360785
2-N-Benzyl-2,6-dideoxy-2,6-imino-3,4-O-isopropylidene-3-C-methyl-D-allononitrile
CID 102360791
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 28962347
(3S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499638
1-Benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499692
(3R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499693
(2R,3S,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol
CID 70316222
(2R,3R,4S)-1-benzyl-4-fluoro-2-[2-(2-hydroxypropan-2-yloxy)ethyl]pyrrolidin-3-ol
CID 70319477
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497
(1S,2S,3R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-1-ol
CID 11101269
(1S,2S,3R,4R)-3-amino-2-[benzyl(tert-butyl)amino]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-5-en-1-ol
CID 11111933

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile?
The IUPAC name of (2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile (CID 11290509) is (2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile.
What is the SMILES notation for (2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile?
The canonical SMILES for (2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile is CC1(C)OC[C@H]([C@@H](O)[C@H](C#N)N(Cc2ccccc2)C(C)(C)C)O1.
What is the InChIKey of (2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile?
The InChIKey is ZGZVRMOEMRXELV-BBWFWOEESA-N. The full InChI is InChI=1S/C19H28N2O3/c1-18(2,3)21(12-14-9-7-6-8-10-14)15(11-20)17(22)16-13-23-19(4,5)24-16/h6-10,15-17,22H,12-13H2,1-5H3/t15-,16+,17-/m0/s1.
What are the key properties of (2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile?
(2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile has a molecular weight of 332.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile is sourced from PubChem (CID 11290509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).