tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate

C24H33NO4 — CID 132595949

IUPACtert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate
SMILESCC(C)[C@H](CO)[C@H](NC(=O)OC(C)(C)C)c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H33NO4/c1-17(2)20(15-26)22(25-23(27)29-24(3,4)5)19-13-9-10-14-21(19)28-16-18-11-7-6-8-12-18/h6-14,17,20,22,26H,15-16H2,1-5H3,(H,25,27)/t20-,22+/m0/s1
InChIKeyGYDWXZYSRDYANK-RBBKRZOGSA-N
MW399.53 g/mol
LogP5.10
Rot. Bonds8

About tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate

tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate (PubChem CID 132595949) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate
PubChem CID132595949
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Nametert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate
SMILESCC(C)[C@H](CO)[C@H](NC(=O)OC(C)(C)C)c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H33NO4/c1-17(2)20(15-26)22(25-23(27)29-24(3,4)5)19-13-9-10-14-21(19)28-16-18-11-7-6-8-12-18/h6-14,17,20,22,26H,15-16H2,1-5H3,(H,25,27)/t20-,22+/m0/s1
InChIKeyGYDWXZYSRDYANK-RBBKRZOGSA-N
XLogP5.10
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate (CID 132595949) is tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate is CC(C)[C@H](CO)[C@H](NC(=O)OC(C)(C)C)c1ccccc1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate?
The InChIKey is GYDWXZYSRDYANK-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H33NO4/c1-17(2)20(15-26)22(25-23(27)29-24(3,4)5)19-13-9-10-14-21(19)28-16-18-11-7-6-8-12-18/h6-14,17,20,22,26H,15-16H2,1-5H3,(H,25,27)/t20-,22+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate?
tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate has a molecular weight of 399.53 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate is sourced from PubChem (CID 132595949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).