tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate

C27H29NO4 — CID 67647320

IUPACtert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2[C@@H]1Oc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H29NO4/c1-27(2,3)32-26(29)28-24-17-20-11-7-8-12-23(20)25(24)31-22-15-13-21(14-16-22)30-18-19-9-5-4-6-10-19/h4-16,24-25H,17-18H2,1-3H3,(H,28,29)/t24-,25+/m1/s1
InChIKeyYDJPKVPQDRNTRT-RPBOFIJWSA-N
MW431.53 g/mol
LogP5.84
Rot. Bonds6

About tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate

tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate (PubChem CID 67647320) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate
PubChem CID67647320
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Nametert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2[C@@H]1Oc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H29NO4/c1-27(2,3)32-26(29)28-24-17-20-11-7-8-12-23(20)25(24)31-22-15-13-21(14-16-22)30-18-19-9-5-4-6-10-19/h4-16,24-25H,17-18H2,1-3H3,(H,28,29)/t24-,25+/m1/s1
InChIKeyYDJPKVPQDRNTRT-RPBOFIJWSA-N
XLogP5.84
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-amine
CID 19075628
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563
[(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate
CID 100985430
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 18646598
tert-butyl N-[(1R)-1-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 59684529
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
tert-butyl N-methyl-N-[1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydro-1H-inden-2-yl]carbamate
CID 23202979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate (CID 67647320) is tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2[C@@H]1Oc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate?
The InChIKey is YDJPKVPQDRNTRT-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H29NO4/c1-27(2,3)32-26(29)28-24-17-20-11-7-8-12-23(20)25(24)31-22-15-13-21(14-16-22)30-18-19-9-5-4-6-10-19/h4-16,24-25H,17-18H2,1-3H3,(H,28,29)/t24-,25+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate?
tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate has a molecular weight of 431.53 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-1-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-2-yl]carbamate is sourced from PubChem (CID 67647320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).