2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid

C18H33N3O4 — CID 170976425

IUPAC2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCN1CCC2(CC1)CCN(CC(=O)O)CC2
InChIInChI=1S/C18H33N3O4/c1-17(2,3)25-16(24)19-8-13-20-9-4-18(5-10-20)6-11-21(12-7-18)14-15(22)23/h4-14H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyQPLSPGQJJNWLPV-UHFFFAOYSA-N
MW355.48 g/mol
LogP1.77
Rot. Bonds5

About 2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid

2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid (PubChem CID 170976425) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
PubChem CID170976425
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Name2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCN1CCC2(CC1)CCN(CC(=O)O)CC2
InChIInChI=1S/C18H33N3O4/c1-17(2,3)25-16(24)19-8-13-20-9-4-18(5-10-20)6-11-21(12-7-18)14-15(22)23/h4-14H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyQPLSPGQJJNWLPV-UHFFFAOYSA-N
XLogP1.77
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid with MolForge

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Related Compounds

3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]propanoic acid
CID 90457179
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate
CID 19420462
tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-piperidin-1-ylethyl)amino]ethyl]carbamate
CID 151865533
tert-butyl N-[2-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]carbamate
CID 174763798
tert-butyl N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate
CID 103694373
2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidin-4-yl]oxyacetic acid
CID 138726762
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylcarbamic acid
CID 90951819
tert-butyl N-[2-(3,3-dimethylpiperazin-1-yl)ethyl]carbamate
CID 155978007
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396
2-[4-(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 69321480
3-[4,10-bis(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 123320682

Frequently Asked Questions

What is the IUPAC name of 2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
The IUPAC name of 2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid (CID 170976425) is 2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid.
What is the SMILES notation for 2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
The canonical SMILES for 2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid is CC(C)(C)OC(=O)NCCN1CCC2(CC1)CCN(CC(=O)O)CC2.
What is the InChIKey of 2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
The InChIKey is QPLSPGQJJNWLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-17(2,3)25-16(24)19-8-13-20-9-4-18(5-10-20)6-11-21(12-7-18)14-15(22)23/h4-14H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid?
2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid has a molecular weight of 355.48 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid is sourced from PubChem (CID 170976425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).