methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate

C16H21NO4 — CID 58687040

IUPACmethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-13-8-6-10-9-11(14(18)20-4)5-7-12(10)13/h5,7,9,13H,6,8H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyGFPOQTAMEDYLGW-ZDUSSCGKSA-N
MW291.35 g/mol
LogP2.99
Rot. Bonds2

About methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate

methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58687040) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID58687040
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-13-8-6-10-9-11(14(18)20-4)5-7-12(10)13/h5,7,9,13H,6,8H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyGFPOQTAMEDYLGW-ZDUSSCGKSA-N
XLogP2.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(E)-1-(2-methylpropoxycarbonylamino)-2-propylhex-2-enyl]benzoate
CID 5771847
4-(1-{[(Tert-butoxy)carbonyl]amino}ethyl)benzoic acid
CID 11983731
(S)-4-(1-Boc-amino-ethyl)-benzoic acid
CID 51358474
(rac)-2-(1-{[1-(2,2,2-Trifluoro-acetylamino)-cyclopropanecarbonyl]-amino}-indan-5-yl)-benzoic acid methyl ester
CID 60142024
Methyl 3-(2-(((tert-butoxy)carbonyl)amino)ethyl)benzoate
CID 18930710
1-(((tert-butoxy)carbonyl)amino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
Methyl 3-(((tert-butoxycarbonyl)amino)methyl)benzoate
CID 22710582
2-((tert-butoxycarbonyl)amino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 22719598
(1S)-1-(((tert-butoxy)carbonyl)amino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461155
3-(((tert-butoxy)carbonyl)amino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505548
(R)-methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate hydrochloride
CID 66700566
(R)-4-(1-((tert-butoxycarbonyl)amino)ethyl)benzoic acid
CID 66706359

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate (CID 58687040) is methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is GFPOQTAMEDYLGW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-13-8-6-10-9-11(14(18)20-4)5-7-12(10)13/h5,7,9,13H,6,8H2,1-4H3,(H,17,19)/t13-/m0/s1.
What are the key properties of methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58687040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).