1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea

C19H36N2O3 — CID 99856813

IUPAC1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
SMILESCC(C)(C)[C@@H]1CCC[C@H](NC(=O)NC[C@@]2(CCO)CCOC2)CC1
InChIInChI=1S/C19H36N2O3/c1-18(2,3)15-5-4-6-16(8-7-15)21-17(23)20-13-19(9-11-22)10-12-24-14-19/h15-16,22H,4-14H2,1-3H3,(H2,20,21,23)/t15-,16+,19-/m1/s1
InChIKeyXKOQXIVMTPWFCD-JTDSTZFVSA-N
MW340.51 g/mol
LogP3.07
Rot. Bonds5

About 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea

1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea (PubChem CID 99856813) has the molecular formula C19H36N2O3 and a molecular weight of 340.51 g/mol. Its IUPAC name is 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
PubChem CID99856813
Molecular FormulaC19H36N2O3
Molecular Weight340.51 g/mol
Exact Mass340.27
IUPAC Name1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
SMILESCC(C)(C)[C@@H]1CCC[C@H](NC(=O)NC[C@@]2(CCO)CCOC2)CC1
InChIInChI=1S/C19H36N2O3/c1-18(2,3)15-5-4-6-16(8-7-15)21-17(23)20-13-19(9-11-22)10-12-24-14-19/h15-16,22H,4-14H2,1-3H3,(H2,20,21,23)/t15-,16+,19-/m1/s1
InChIKeyXKOQXIVMTPWFCD-JTDSTZFVSA-N
XLogP3.07
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea?
The IUPAC name of 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea (CID 99856813) is 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea is CC(C)(C)[C@@H]1CCC[C@H](NC(=O)NC[C@@]2(CCO)CCOC2)CC1.
What is the InChIKey of 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea?
The InChIKey is XKOQXIVMTPWFCD-JTDSTZFVSA-N. The full InChI is InChI=1S/C19H36N2O3/c1-18(2,3)15-5-4-6-16(8-7-15)21-17(23)20-13-19(9-11-22)10-12-24-14-19/h15-16,22H,4-14H2,1-3H3,(H2,20,21,23)/t15-,16+,19-/m1/s1.
What are the key properties of 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea?
1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea has a molecular weight of 340.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-tert-butylcycloheptyl]-3-[[(3R)-3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea is sourced from PubChem (CID 99856813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).